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Pierre-Francois Loos 2022-02-14 22:47:53 +01:00
parent 4cd336196d
commit 7c626af129
2 changed files with 57 additions and 7 deletions
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5
Manuscript/ufGW.tex
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@ -128,6 +128,9 @@
\affiliation{\LCPQ}
\begin{abstract}
By upfolding the frequency-dependent $GW$ quasiparticle equation, we explain the appearance of multiple solutions and unphysical discontinuities in various physical quantities computed within the $GW$ approximation.
By considering the $GW$ self-energy as an effective Hamiltonian, the appearance of these multiple solutions and discontinuities can be directly related to the intruder states problem.
A simple and efficient regularization procedure is proposed to avoid such issues.
%\bigskip
%\begin{center}
% \boxed{\includegraphics[width=0.5\linewidth]{TOC}}
@ -245,7 +248,7 @@ Multiple solution issues in $GW$ appears all the time, especially for orbitals t
Therefore, such issues are ubiquitous when one wants to compute core ionized states for example.
In order to illustrate the appearance and the origin of these multiple solutions, we consider the hydrogen molecule in the 6-31G basis set which corresponds to a system with 2 electrons and 4 spatial orbitals (one occupied and three virtual).
This example was already considered in our previous work but here we provide further insights on the origin of the appearances of these multiple solutions.
This example was already considered in our previous work \cite{Veril_2018} but here we provide further insights on the origin of the appearances of these multiple solutions.
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
% FIGURE 1

59
Notebooks/GW_conundrum.nb
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